N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine

• ChemBase ID: 824089
• Molecular Formular: C19H22N4S2
• Molecular Mass: 370.53478
• Monoisotopic Mass: 370.12858872
• SMILES: N1(c2cc(c3ncsc3)ccc2)CCC(N(Cc2nccs2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1)c1ncsc1)Cc1nccs1
• InChI: InChI=1S/C19H22N4S2/c1-22(12-19-20-7-10-25-19)16-5-8-23(9-6-16)17-4-2-3-15(11-17)18-13-24-14-21-18/h2-4,7,10-11,13-14,16H,5-6,8-9,12H2,1H3
• InChIKey: VLBMSPBFYCPHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-[3-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• Synonyms: N-methyl-N-(1,3-thiazol-2-ylmethyl)-1-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1385648
• LogD (pH = 7.4): 2.8278496
• Log P: 3.2563965
• Molar Refractivity: 105.0583 cm^3
• Polarizability: 41.24464 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -3.5
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5